(4R,6E,8E,10S,11R)-10,11-dichloro-7,11-dimethyl-3-methylene-4-hydroxytrideca-6,8,12-trienoic acid
| Internal ID | efbfabd0-7177-4dd7-aac6-829f3de96fee |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (4R,6E,8E,10S,11R)-10,11-dichloro-4-hydroxy-7,11-dimethyl-3-methylidenetrideca-6,8,12-trienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H22Cl2O3/c1-5-16(4,18)14(17)9-7-11(2)6-8-13(19)12(3)10-15(20)21/h5-7,9,13-14,19H,1,3,8,10H2,2,4H3,(H,20,21)/b9-7+,11-6+/t13-,14+,16-/m1/s1 |
| InChI Key | CYRVLPXRQULBHZ-WHGSSFCCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H22Cl2O3 |
| Molecular Weight | 333.20 g/mol |
| Exact Mass | 332.0945999 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.06 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| (4R,6E,8E,10S,11R)-10,11-dichloro-7,11-dimethyl-3-methylene-4-hydroxytrideca-6,8,12-trienoic acid |
| LMPR0103010026 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9905 | 99.05% |
| Caco-2 | - | 0.7633 | 76.33% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8303 | 83.03% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9006 | 90.06% |
| OATP1B3 inhibitior | + | 0.9472 | 94.72% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.8497 | 84.97% |
| P-glycoprotein inhibitior | - | 0.9134 | 91.34% |
| P-glycoprotein substrate | - | 0.7679 | 76.79% |
| CYP3A4 substrate | + | 0.5421 | 54.21% |
| CYP2C9 substrate | - | 0.5918 | 59.18% |
| CYP2D6 substrate | - | 0.8685 | 86.85% |
| CYP3A4 inhibition | - | 0.8483 | 84.83% |
| CYP2C9 inhibition | - | 0.7630 | 76.30% |
| CYP2C19 inhibition | - | 0.7696 | 76.96% |
| CYP2D6 inhibition | - | 0.9187 | 91.87% |
| CYP1A2 inhibition | - | 0.8980 | 89.80% |
| CYP2C8 inhibition | - | 0.7782 | 77.82% |
| CYP inhibitory promiscuity | - | 0.9162 | 91.62% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | + | 0.5072 | 50.72% |
| Carcinogenicity (trinary) | Non-required | 0.6623 | 66.23% |
| Eye corrosion | - | 0.7762 | 77.62% |
| Eye irritation | - | 0.9808 | 98.08% |
| Skin irritation | + | 0.5157 | 51.57% |
| Skin corrosion | - | 0.6928 | 69.28% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4314 | 43.14% |
| Micronuclear | - | 0.8526 | 85.26% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | + | 0.6579 | 65.79% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.7557 | 75.57% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.6919 | 69.19% |
| Acute Oral Toxicity (c) | III | 0.7027 | 70.27% |
| Estrogen receptor binding | - | 0.6097 | 60.97% |
| Androgen receptor binding | - | 0.7779 | 77.79% |
| Thyroid receptor binding | + | 0.7241 | 72.41% |
| Glucocorticoid receptor binding | + | 0.6709 | 67.09% |
| Aromatase binding | + | 0.5980 | 59.80% |
| PPAR gamma | + | 0.7809 | 78.09% |
| Honey bee toxicity | - | 0.7321 | 73.21% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.8800 | 88.00% |
| Fish aquatic toxicity | + | 0.9634 | 96.34% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 92.90% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.27% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.02% | 89.34% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.73% | 91.11% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.45% | 89.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.86% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.05% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.03% | 91.19% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.80% | 100.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 83.45% | 92.29% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.67% | 85.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.88% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.68% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.05% | 97.25% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.85% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 21632532 |
| LOTUS | LTS0103206 |
| wikiData | Q76512034 |